(2R,3R)-5-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid

C22H25ClN2O5S — CID 175153983

IUPAC(2R,3R)-5-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid
SMILESC[C@H]1SC2=CC(C(=O)O)=CN(Cc3ccc(Cl)cc3)C2C(=O)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H25ClN2O5S/c1-12-17(24-21(29)30-22(2,3)4)19(26)18-16(31-12)9-14(20(27)28)11-25(18)10-13-5-7-15(23)8-6-13/h5-9,11-12,17-18H,10H2,1-4H3,(H,24,29)(H,27,28)/t12-,17+,18?/m1/s1
InChIKeyHKMNNTSYPKSLEH-FWGPOVQZSA-N
MW464.97 g/mol
LogP3.97
Rot. Bonds4

About (2R,3R)-5-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid

(2R,3R)-5-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid (PubChem CID 175153983) has the molecular formula C22H25ClN2O5S and a molecular weight of 464.97 g/mol. Its IUPAC name is (2R,3R)-5-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-5-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid
PubChem CID175153983
Molecular FormulaC22H25ClN2O5S
Molecular Weight464.97 g/mol
Exact Mass464.12
IUPAC Name(2R,3R)-5-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid
SMILESC[C@H]1SC2=CC(C(=O)O)=CN(Cc3ccc(Cl)cc3)C2C(=O)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H25ClN2O5S/c1-12-17(24-21(29)30-22(2,3)4)19(26)18-16(31-12)9-14(20(27)28)11-25(18)10-13-5-7-15(23)8-6-13/h5-9,11-12,17-18H,10H2,1-4H3,(H,24,29)(H,27,28)/t12-,17+,18?/m1/s1
InChIKeyHKMNNTSYPKSLEH-FWGPOVQZSA-N
XLogP3.97
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3R)-5-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate
CID 172865786
methyl (3R)-3-amino-5-[(4-chlorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate
CID 175156610
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-4-oxo-N-propan-2-yl-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide
CID 157430537
tert-butyl N-[(2R,3S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 67076947
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
tert-butyl N-[(2S,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]carbamate
CID 92998286
tert-butyl N-[2-[(4-chlorophenyl)methylamino]-2,3-dimethylbutyl]carbamate
CID 107252617
tert-butyl N-[[1-[(4-chlorophenyl)methyl]piperidin-2-yl]methyl]carbamate
CID 83982523
(2S,3R)-4-(4-chlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172569374
tert-butyl N-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108567412
tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate
CID 10754954
(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159251854

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-5-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of (2R,3R)-5-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid (CID 175153983) is (2R,3R)-5-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for (2R,3R)-5-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for (2R,3R)-5-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid is C[C@H]1SC2=CC(C(=O)O)=CN(Cc3ccc(Cl)cc3)C2C(=O)[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of (2R,3R)-5-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is HKMNNTSYPKSLEH-FWGPOVQZSA-N. The full InChI is InChI=1S/C22H25ClN2O5S/c1-12-17(24-21(29)30-22(2,3)4)19(26)18-16(31-12)9-14(20(27)28)11-25(18)10-13-5-7-15(23)8-6-13/h5-9,11-12,17-18H,10H2,1-4H3,(H,24,29)(H,27,28)/t12-,17+,18?/m1/s1.
What are the key properties of (2R,3R)-5-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid?
(2R,3R)-5-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 464.97 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-5-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 175153983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).